Chemical ID: 5862143

CCN(CC)c1ccc(cc1)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2F
Chemical ID:
5862143
Name [?]:
N-[1-[(4-diethylaminophenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-2-fluoro-benzamide
SMILES [?]:
CCN(CC)c1ccc(cc1)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2F
InChi [?]:
InChI=1/C23H29FN4O2/c1-5-28(6-2)18-13-11-17(12-14-18)15-25-27-23(30)21(16(3)4)26-22(29)19-9-7-8-10-20(19)24/h7-16,21H,5-6H2,1-4H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,5,19,20,2,4,26,27,25,28,8,10,7,11,12,18,9,6,24,29,17,22,15,30,13,21,14,3,23,16/E:(1,2)(3,4)(5,6)(11,12)(13,14)/rA:30cCCNCCCCCCCCCNNCOCCCCNCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s18;s18;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H29FN4O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.2449
Area:652.124
Solvation:-5.05815
Coulombic:-51.6395
Bond Count [?]
All:31
Single:22
Double:9
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:412.501
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.56
LogP (Chemaxon):4.66

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Descriptor Annotations

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